REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ou6_1_B DATA FIRST_RESID 5 DATA SEQUENCE HGLIESQLSY YRARASEYDA TFVPYMDSAA PAALERLRAG NIRGDVLELA DATA SEQUENCE SGTGYWTRHL SGLADRVTAL DGSAEMIAEA GRHGLDNVEF RQQDLFDWTP DATA SEQUENCE DRQWDAVFFA HWLAHVPDDR FEAFWESVRS AVAPGGVVEF VDVTDHERRL DATA SEQUENCE EQQDDSEPEV AVRRTLQDGR SFRIVKVFRS PAELTERLTA LGWSCSVDEV DATA SEQUENCE HPGFLYATCR P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.309 175.328 -0.032 0.000 0.993 5 H CA 0.000 56.010 56.048 -0.063 0.000 1.023 5 H CB 0.000 29.742 29.762 -0.032 0.000 1.292 6 G N 0.956 109.872 108.800 0.194 0.000 2.464 6 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.217 6 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.217 6 G C 1.331 176.275 174.900 0.073 0.000 1.138 6 G CA 0.804 45.986 45.100 0.137 0.000 0.793 6 G HN 0.272 nan 8.290 nan 0.000 0.539 7 L N 0.658 121.902 121.223 0.034 0.000 2.141 7 L HA 0.193 4.533 4.340 -0.001 0.000 0.209 7 L C 2.533 179.406 176.870 0.005 0.000 1.094 7 L CA 1.109 55.958 54.840 0.016 0.000 0.763 7 L CB -0.248 41.804 42.059 -0.012 0.000 0.908 7 L HN 0.195 nan 8.230 nan 0.000 0.437 8 I N -0.571 119.959 120.570 -0.067 0.000 2.163 8 I HA -0.254 3.916 4.170 -0.001 0.000 0.240 8 I C 2.454 178.586 176.117 0.025 0.000 1.081 8 I CA 1.493 62.729 61.300 -0.106 0.000 1.353 8 I CB -0.189 37.604 38.000 -0.344 0.000 1.054 8 I HN 0.336 nan 8.210 nan 0.000 0.407 9 E N 0.783 120.990 120.200 0.012 0.000 2.110 9 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 9 E C 2.171 178.847 176.600 0.128 0.000 0.988 9 E CA 1.878 58.320 56.400 0.071 0.000 0.804 9 E CB -0.198 29.551 29.700 0.081 0.000 0.745 9 E HN 0.317 nan 8.360 nan 0.000 0.458 10 S N -0.694 115.090 115.700 0.140 0.000 2.387 10 S HA -0.206 4.264 4.470 -0.001 0.000 0.226 10 S C 2.108 176.848 174.600 0.234 0.000 1.026 10 S CA 1.335 59.666 58.200 0.218 0.000 0.972 10 S CB -0.394 62.911 63.200 0.176 0.000 0.814 10 S HN 0.469 nan 8.310 nan 0.000 0.477 11 Q N -0.175 119.729 119.800 0.173 0.000 2.061 11 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 11 Q C 2.145 178.307 176.000 0.270 0.000 0.984 11 Q CA 1.851 57.777 55.803 0.206 0.000 0.846 11 Q CB -0.337 28.540 28.738 0.231 0.000 0.902 11 Q HN 0.553 nan 8.270 nan 0.000 0.421 12 L N 0.186 121.543 121.223 0.224 0.000 2.056 12 L HA -0.094 4.246 4.340 -0.001 0.000 0.207 12 L C 2.205 179.125 176.870 0.082 0.000 1.078 12 L CA 1.905 56.856 54.840 0.185 0.000 0.749 12 L CB -0.784 41.360 42.059 0.141 0.000 0.901 12 L HN 0.121 nan 8.230 nan 0.000 0.433 13 S N -1.343 114.397 115.700 0.067 0.000 2.370 13 S HA -0.261 4.209 4.470 -0.001 0.000 0.226 13 S C 1.846 176.223 174.600 -0.371 0.000 1.033 13 S CA 1.587 59.785 58.200 -0.003 0.000 1.011 13 S CB -0.664 62.675 63.200 0.231 0.000 0.852 13 S HN 0.669 nan 8.310 nan 0.000 0.457 14 Y N 1.208 121.045 120.300 -0.771 0.000 2.097 14 Y HA -0.256 4.294 4.550 -0.001 0.000 0.282 14 Y C 1.916 177.366 175.900 -0.749 0.000 1.152 14 Y CA 1.495 58.812 58.100 -1.304 0.000 1.136 14 Y CB -0.796 37.108 38.460 -0.927 0.000 0.975 14 Y HN 0.268 nan 8.280 nan 0.000 0.498 15 Y N 0.186 120.187 120.300 -0.499 0.000 2.242 15 Y HA -0.112 4.438 4.550 -0.001 0.000 0.291 15 Y C 2.660 178.338 175.900 -0.371 0.000 1.137 15 Y CA 1.620 59.422 58.100 -0.497 0.000 1.181 15 Y CB -0.577 37.708 38.460 -0.291 0.000 0.989 15 Y HN 0.007 nan 8.280 nan 0.000 0.527 16 R N -0.147 120.269 120.500 -0.139 0.000 2.113 16 R HA -0.240 4.099 4.340 -0.001 0.000 0.244 16 R C 2.433 178.639 176.300 -0.158 0.000 1.142 16 R CA 1.604 57.629 56.100 -0.124 0.000 0.953 16 R CB -0.725 29.530 30.300 -0.076 0.000 0.860 16 R HN 0.350 nan 8.270 nan 0.000 0.438 17 A N 0.484 123.159 122.820 -0.241 0.000 2.014 17 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 17 A C 2.058 179.522 177.584 -0.200 0.000 1.163 17 A CA 0.899 52.825 52.037 -0.186 0.000 0.652 17 A CB -0.266 18.627 19.000 -0.177 0.000 0.808 17 A HN 0.197 nan 8.150 nan 0.000 0.449 18 R N -0.611 119.688 120.500 -0.335 0.000 2.240 18 R HA 0.123 4.463 4.340 -0.001 0.000 0.203 18 R C 2.166 178.419 176.300 -0.078 0.000 1.011 18 R CA 0.872 56.817 56.100 -0.259 0.000 1.007 18 R CB -0.285 29.708 30.300 -0.512 0.000 0.911 18 R HN 0.435 nan 8.270 nan 0.000 0.468 19 A N 0.781 123.544 122.820 -0.094 0.000 1.915 19 A HA -0.282 4.037 4.320 -0.001 0.000 0.220 19 A C 2.087 179.673 177.584 0.003 0.000 1.198 19 A CA 2.405 54.411 52.037 -0.052 0.000 0.647 19 A CB -0.831 18.112 19.000 -0.095 0.000 0.825 19 A HN 0.566 nan 8.150 nan 0.000 0.456 20 S N 0.142 115.833 115.700 -0.016 0.000 2.428 20 S HA -0.130 4.339 4.470 -0.001 0.000 0.230 20 S C 1.470 176.081 174.600 0.018 0.000 1.014 20 S CA 1.216 59.412 58.200 -0.007 0.000 0.957 20 S CB -0.323 62.864 63.200 -0.020 0.000 0.784 20 S HN 0.840 nan 8.310 nan 0.000 0.499 21 E N -0.622 119.597 120.200 0.032 0.000 2.501 21 E HA 0.062 4.412 4.350 -0.001 0.000 0.201 21 E C 1.269 177.915 176.600 0.076 0.000 1.016 21 E CA -0.564 55.858 56.400 0.038 0.000 0.920 21 E CB -0.441 29.269 29.700 0.017 0.000 1.023 21 E HN 0.567 nan 8.360 nan 0.000 0.474 22 Y N 2.634 122.933 120.300 -0.002 0.000 2.128 22 Y HA -0.222 4.327 4.550 -0.001 0.000 0.284 22 Y C 1.444 177.409 175.900 0.109 0.000 1.154 22 Y CA 2.372 60.501 58.100 0.049 0.000 1.149 22 Y CB 0.023 38.522 38.460 0.066 0.000 0.976 22 Y HN 0.003 nan 8.280 nan 0.000 0.505 23 D N -0.079 120.411 120.400 0.150 0.000 2.264 23 D HA -0.099 4.541 4.640 -0.001 0.000 0.208 23 D C 2.116 178.399 176.300 -0.029 0.000 0.966 23 D CA 1.083 55.107 54.000 0.040 0.000 0.864 23 D CB -0.410 40.426 40.800 0.060 0.000 0.933 23 D HN 0.499 nan 8.370 nan 0.000 0.499 24 A N 0.076 122.887 122.820 -0.016 0.000 2.067 24 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 24 A C 2.132 179.695 177.584 -0.035 0.000 1.158 24 A CA 2.112 54.135 52.037 -0.023 0.000 0.661 24 A CB -0.230 18.763 19.000 -0.010 0.000 0.801 24 A HN 0.368 nan 8.150 nan 0.000 0.452 25 T N -6.756 107.762 114.554 -0.060 0.000 3.057 25 T HA 0.358 4.707 4.350 -0.001 0.000 0.254 25 T C 0.534 175.192 174.700 -0.069 0.000 0.965 25 T CA 0.377 62.436 62.100 -0.068 0.000 0.978 25 T CB -0.161 68.664 68.868 -0.072 0.000 1.169 25 T HN 0.715 nan 8.240 nan 0.000 0.489 26 F N 1.613 121.296 119.950 -0.445 0.000 2.044 26 F HA -0.235 4.291 4.527 -0.001 0.000 0.285 26 F C -0.444 175.107 175.800 -0.416 0.000 0.130 26 F CA -0.125 57.531 58.000 -0.573 0.000 0.824 26 F CB -0.772 38.026 39.000 -0.336 0.000 3.705 26 F HN 0.167 nan 8.300 nan 0.000 0.324 27 V N 4.052 123.376 119.914 -0.982 0.000 2.461 27 V HA 0.279 4.398 4.120 -0.001 0.000 0.275 27 V C -1.955 173.944 176.094 -0.324 0.000 1.047 27 V CA -1.158 60.757 62.300 -0.642 0.000 0.955 27 V CB 0.934 32.198 31.823 -0.931 0.000 0.988 27 V HN 0.508 nan 8.190 nan 0.000 0.471 28 P HA -0.020 nan 4.420 nan 0.000 0.258 28 P C -0.329 177.066 177.300 0.159 0.000 1.172 28 P CA 0.645 63.691 63.100 -0.091 0.000 0.762 28 P CB -0.195 31.523 31.700 0.031 0.000 0.764 29 Y N -0.184 120.217 120.300 0.169 0.000 4.753 29 Y HA -0.279 4.271 4.550 -0.001 0.000 0.232 29 Y C 1.724 177.634 175.900 0.015 0.000 1.029 29 Y CA 0.833 59.052 58.100 0.198 0.000 1.996 29 Y CB -2.654 36.023 38.460 0.362 0.000 1.602 29 Y HN 0.299 nan 8.280 nan 0.000 0.621 30 M N 0.843 120.465 119.600 0.036 0.000 2.159 30 M HA -0.158 4.322 4.480 -0.001 0.000 0.263 30 M C 1.606 177.836 176.300 -0.116 0.000 1.063 30 M CA 2.247 57.418 55.300 -0.216 0.000 1.110 30 M CB -0.253 32.227 32.600 -0.201 0.000 1.374 30 M HN 0.199 nan 8.290 nan 0.000 0.411 31 D N -0.754 119.661 120.400 0.026 0.000 2.218 31 D HA -0.097 4.543 4.640 -0.001 0.000 0.204 31 D C 1.902 178.186 176.300 -0.026 0.000 0.976 31 D CA 1.483 55.505 54.000 0.037 0.000 0.853 31 D CB -0.163 40.674 40.800 0.062 0.000 0.939 31 D HN 0.402 nan 8.370 nan 0.000 0.481 32 S N 0.345 116.014 115.700 -0.053 0.000 2.406 32 S HA -0.019 4.450 4.470 -0.001 0.000 0.228 32 S C 1.995 176.273 174.600 -0.535 0.000 1.020 32 S CA 0.876 58.992 58.200 -0.139 0.000 0.965 32 S CB 0.155 63.383 63.200 0.048 0.000 0.798 32 S HN 0.347 nan 8.310 nan 0.000 0.488 33 A N 0.785 123.227 122.820 -0.631 0.000 2.195 33 A HA 0.630 4.950 4.320 -0.001 0.000 0.210 33 A C 2.090 179.525 177.584 -0.249 0.000 1.165 33 A CA 0.761 52.358 52.037 -0.733 0.000 0.806 33 A CB -0.495 17.910 19.000 -0.993 0.000 0.847 33 A HN 0.417 nan 8.150 nan 0.000 0.482 34 A N 1.301 124.052 122.820 -0.115 0.000 1.877 34 A HA -0.025 4.295 4.320 -0.001 0.000 0.216 34 A C 0.112 177.739 177.584 0.071 0.000 1.186 34 A CA 1.861 53.949 52.037 0.085 0.000 0.620 34 A CB -1.509 17.562 19.000 0.119 0.000 0.822 34 A HN 0.418 nan 8.150 nan 0.000 0.443 35 P HA -0.098 nan 4.420 nan 0.000 0.217 35 P C 1.715 179.035 177.300 0.034 0.000 1.150 35 P CA 1.840 64.950 63.100 0.017 0.000 0.832 35 P CB -0.087 31.621 31.700 0.013 0.000 0.787 36 A N -0.004 122.846 122.820 0.050 0.000 1.898 36 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 36 A C 2.305 179.931 177.584 0.071 0.000 1.181 36 A CA 2.017 54.100 52.037 0.078 0.000 0.620 36 A CB -1.571 17.520 19.000 0.152 0.000 0.819 36 A HN 0.189 nan 8.150 nan 0.000 0.442 37 A N -0.329 122.578 122.820 0.145 0.000 1.930 37 A HA 0.015 4.334 4.320 -0.001 0.000 0.217 37 A C 2.124 179.799 177.584 0.152 0.000 1.175 37 A CA 1.379 53.566 52.037 0.249 0.000 0.627 37 A CB -0.566 18.728 19.000 0.491 0.000 0.815 37 A HN 0.459 nan 8.150 nan 0.000 0.443 38 L N -0.533 120.771 121.223 0.136 0.000 2.141 38 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 38 L C 2.490 179.326 176.870 -0.057 0.000 1.094 38 L CA 1.291 56.146 54.840 0.026 0.000 0.763 38 L CB -0.542 41.478 42.059 -0.065 0.000 0.908 38 L HN 0.476 nan 8.230 nan 0.000 0.437 39 E N -0.325 119.836 120.200 -0.065 0.000 2.118 39 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 39 E C 2.337 178.831 176.600 -0.176 0.000 0.992 39 E CA 0.831 57.175 56.400 -0.092 0.000 0.804 39 E CB 0.017 29.677 29.700 -0.067 0.000 0.741 39 E HN 0.341 nan 8.360 nan 0.000 0.458 40 R N 0.405 120.703 120.500 -0.337 0.000 2.075 40 R HA -0.034 4.305 4.340 -0.001 0.000 0.226 40 R C 2.455 178.463 176.300 -0.486 0.000 1.114 40 R CA 0.397 56.125 56.100 -0.620 0.000 0.972 40 R CB -0.771 28.698 30.300 -1.386 0.000 0.869 40 R HN 0.166 nan 8.270 nan 0.000 0.437 41 L N 1.360 122.400 121.223 -0.304 0.000 2.081 41 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 41 L C 1.740 178.588 176.870 -0.037 0.000 1.080 41 L CA 1.816 56.654 54.840 -0.003 0.000 0.754 41 L CB -0.081 42.031 42.059 0.088 0.000 0.893 41 L HN 0.025 nan 8.230 nan 0.000 0.433 42 R N -1.180 119.281 120.500 -0.066 0.000 2.356 42 R HA 0.225 4.565 4.340 -0.001 0.000 0.234 42 R C 1.768 178.044 176.300 -0.040 0.000 0.929 42 R CA 0.448 56.523 56.100 -0.042 0.000 1.084 42 R CB -0.112 30.164 30.300 -0.041 0.000 1.105 42 R HN 0.333 nan 8.270 nan 0.000 0.515 43 A N 0.560 123.347 122.820 -0.055 0.000 2.209 43 A HA 0.126 4.446 4.320 -0.001 0.000 0.212 43 A C 1.597 179.174 177.584 -0.012 0.000 1.158 43 A CA 1.178 53.190 52.037 -0.043 0.000 0.742 43 A CB -0.134 18.826 19.000 -0.066 0.000 0.790 43 A HN 0.467 nan 8.150 nan 0.000 0.472 44 G N -1.047 107.753 108.800 0.001 0.000 2.231 44 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.206 44 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.206 44 G C 0.803 175.723 174.900 0.034 0.000 0.996 44 G CA 0.375 45.484 45.100 0.015 0.000 0.645 44 G HN 0.411 nan 8.290 nan 0.000 0.498 45 N N 0.435 119.163 118.700 0.047 0.000 2.354 45 N HA 0.073 4.813 4.740 -0.001 0.000 0.179 45 N C 0.904 176.463 175.510 0.082 0.000 1.021 45 N CA 0.672 53.767 53.050 0.074 0.000 0.887 45 N CB 0.133 38.679 38.487 0.098 0.000 0.974 45 N HN 0.372 nan 8.380 nan 0.000 0.437 46 I N 3.340 123.949 120.570 0.065 0.000 2.311 46 I HA 0.123 4.292 4.170 -0.001 0.000 0.297 46 I C 0.717 176.859 176.117 0.042 0.000 1.131 46 I CA 0.254 61.584 61.300 0.051 0.000 1.289 46 I CB -0.963 37.039 38.000 0.002 0.000 1.446 46 I HN 0.212 nan 8.210 nan 0.000 0.524 47 R N 3.238 123.774 120.500 0.059 0.000 2.741 47 R HA 0.704 5.043 4.340 -0.001 0.000 0.274 47 R C 0.243 176.585 176.300 0.070 0.000 1.029 47 R CA -0.297 55.834 56.100 0.052 0.000 0.880 47 R CB 0.530 30.856 30.300 0.043 0.000 1.264 47 R HN 0.532 nan 8.270 nan 0.000 0.465 48 G N 0.808 109.643 108.800 0.058 0.000 2.583 48 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.292 48 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.292 48 G C -1.132 173.825 174.900 0.094 0.000 1.203 48 G CA 0.692 45.831 45.100 0.065 0.000 0.987 48 G HN 0.725 nan 8.290 nan 0.000 0.554 49 D N 0.902 121.381 120.400 0.131 0.000 2.313 49 D HA 0.552 5.192 4.640 -0.001 0.000 0.239 49 D C 0.129 176.660 176.300 0.385 0.000 1.142 49 D CA -0.044 54.097 54.000 0.234 0.000 0.847 49 D CB 1.581 42.487 40.800 0.176 0.000 1.082 49 D HN 0.415 nan 8.370 nan 0.000 0.480 50 V N 2.849 122.946 119.914 0.305 0.000 2.555 50 V HA 0.368 4.487 4.120 -0.001 0.000 0.302 50 V C -0.319 175.711 176.094 -0.107 0.000 1.038 50 V CA -0.970 61.426 62.300 0.159 0.000 0.887 50 V CB 2.057 33.924 31.823 0.073 0.000 0.991 50 V HN 0.323 nan 8.190 nan 0.000 0.434 51 L N 4.014 125.018 121.223 -0.366 0.000 2.296 51 L HA 0.595 4.935 4.340 -0.001 0.000 0.286 51 L C -0.221 176.478 176.870 -0.285 0.000 1.023 51 L CA 0.254 54.663 54.840 -0.718 0.000 0.812 51 L CB 1.368 42.653 42.059 -1.291 0.000 1.223 51 L HN 0.803 nan 8.230 nan 0.000 0.421 52 E N 5.112 125.166 120.200 -0.245 0.000 2.171 52 E HA 0.483 4.832 4.350 -0.001 0.000 0.271 52 E C -1.580 174.887 176.600 -0.222 0.000 0.916 52 E CA -0.683 55.672 56.400 -0.075 0.000 0.774 52 E CB 1.171 30.906 29.700 0.059 0.000 1.128 52 E HN 0.675 nan 8.360 nan 0.000 0.403 53 L N 2.877 123.972 121.223 -0.214 0.000 2.325 53 L HA 0.565 4.905 4.340 -0.001 0.000 0.278 53 L C 0.321 176.896 176.870 -0.493 0.000 1.023 53 L CA -0.762 53.772 54.840 -0.510 0.000 0.811 53 L CB 1.643 43.275 42.059 -0.711 0.000 1.249 53 L HN 0.851 nan 8.230 nan 0.000 0.431 54 A N 1.624 124.036 122.820 -0.680 0.000 2.519 54 A HA -0.182 4.138 4.320 -0.001 0.000 0.297 54 A C 1.416 178.865 177.584 -0.225 0.000 1.472 54 A CA 0.755 52.443 52.037 -0.582 0.000 0.739 54 A CB -1.809 16.735 19.000 -0.760 0.000 1.096 54 A HN 0.968 nan 8.150 nan 0.000 0.414 55 S N -0.457 115.172 115.700 -0.119 0.000 2.447 55 S HA 0.302 4.772 4.470 -0.001 0.000 0.233 55 S C 2.449 177.102 174.600 0.089 0.000 1.006 55 S CA 1.185 59.438 58.200 0.087 0.000 0.957 55 S CB -0.645 62.672 63.200 0.195 0.000 0.773 55 S HN 2.682 nan 8.310 nan 0.000 0.507 56 G N 1.958 110.706 108.800 -0.087 0.000 2.611 56 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.301 56 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.301 56 G C 0.890 175.732 174.900 -0.096 0.000 1.233 56 G CA 1.602 46.585 45.100 -0.196 0.000 0.993 56 G HN 1.153 nan 8.290 nan 0.000 0.553 57 T N -1.156 113.385 114.554 -0.021 0.000 3.160 57 T HA 0.413 4.762 4.350 -0.001 0.000 0.257 57 T C 2.267 177.120 174.700 0.254 0.000 1.147 57 T CA 1.559 63.717 62.100 0.097 0.000 1.064 57 T CB -0.027 68.972 68.868 0.218 0.000 0.949 57 T HN 2.762 nan 8.240 nan 0.000 0.526 58 G N 0.237 109.206 108.800 0.281 0.000 2.144 58 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.218 58 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.218 58 G C 0.266 175.249 174.900 0.137 0.000 0.988 58 G CA 0.259 45.534 45.100 0.291 0.000 0.659 58 G HN 0.528 nan 8.290 nan 0.000 0.522 59 Y N -0.131 120.231 120.300 0.104 0.000 2.069 59 Y HA -0.163 4.386 4.550 -0.001 0.000 0.278 59 Y C 2.487 178.291 175.900 -0.160 0.000 1.175 59 Y CA 2.969 61.000 58.100 -0.115 0.000 1.134 59 Y CB -0.210 38.218 38.460 -0.054 0.000 0.965 59 Y HN 0.380 nan 8.280 nan 0.000 0.498 60 W N -0.309 121.253 121.300 0.437 0.000 2.476 60 W HA -0.061 4.599 4.660 -0.001 0.000 0.281 60 W C 2.492 179.064 176.519 0.089 0.000 1.230 60 W CA 1.477 59.023 57.345 0.335 0.000 1.287 60 W CB -0.690 29.099 29.460 0.547 0.000 1.108 60 W HN -0.079 nan 8.180 nan 0.000 0.567 61 T N 0.428 115.147 114.554 0.276 0.000 2.720 61 T HA -0.238 4.111 4.350 -0.001 0.000 0.268 61 T C 1.666 176.350 174.700 -0.028 0.000 1.037 61 T CA 1.540 63.719 62.100 0.133 0.000 1.144 61 T CB -0.348 68.648 68.868 0.213 0.000 0.864 61 T HN 0.186 nan 8.240 nan 0.000 0.444 62 R N 0.270 120.650 120.500 -0.201 0.000 2.083 62 R HA -0.117 4.222 4.340 -0.001 0.000 0.237 62 R C 2.499 178.617 176.300 -0.304 0.000 1.137 62 R CA 1.506 57.394 56.100 -0.352 0.000 0.951 62 R CB -0.491 29.426 30.300 -0.638 0.000 0.851 62 R HN 0.553 nan 8.270 nan 0.000 0.434 63 H N 0.672 119.627 119.070 -0.192 0.000 2.357 63 H HA -0.045 4.511 4.556 -0.001 0.000 0.301 63 H C 2.294 177.570 175.328 -0.087 0.000 1.082 63 H CA 1.242 57.208 56.048 -0.137 0.000 1.342 63 H CB -0.150 29.550 29.762 -0.104 0.000 1.389 63 H HN 0.174 nan 8.280 nan 0.000 0.511 64 L N -0.101 121.148 121.223 0.045 0.000 2.093 64 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 64 L C 2.817 179.675 176.870 -0.019 0.000 1.085 64 L CA 0.968 55.800 54.840 -0.013 0.000 0.755 64 L CB -0.481 41.559 42.059 -0.031 0.000 0.904 64 L HN 0.164 nan 8.230 nan 0.000 0.435 65 S N 0.365 116.043 115.700 -0.036 0.000 2.365 65 S HA -0.191 4.279 4.470 -0.001 0.000 0.225 65 S C 2.026 176.607 174.600 -0.033 0.000 1.039 65 S CA 1.702 59.876 58.200 -0.044 0.000 1.033 65 S CB -0.520 62.644 63.200 -0.061 0.000 0.887 65 S HN 0.545 nan 8.310 nan 0.000 0.447 66 G N 0.617 109.396 108.800 -0.036 0.000 2.422 66 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.218 66 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.218 66 G C 1.370 176.266 174.900 -0.007 0.000 1.140 66 G CA 0.771 45.857 45.100 -0.024 0.000 0.775 66 G HN 0.536 nan 8.290 nan 0.000 0.545 67 L N 0.013 121.236 121.223 0.001 0.000 2.354 67 L HA 0.374 4.714 4.340 -0.001 0.000 0.212 67 L C 1.741 178.616 176.870 0.009 0.000 1.091 67 L CA 0.171 55.014 54.840 0.005 0.000 0.828 67 L CB -0.052 42.010 42.059 0.005 0.000 0.973 67 L HN 0.237 nan 8.230 nan 0.000 0.461 68 A N -0.565 122.261 122.820 0.009 0.000 2.269 68 A HA 0.273 4.593 4.320 -0.001 0.000 0.327 68 A C 0.251 177.846 177.584 0.019 0.000 1.112 68 A CA -0.521 51.529 52.037 0.022 0.000 0.865 68 A CB 0.570 19.588 19.000 0.030 0.000 1.227 68 A HN 0.045 nan 8.150 nan 0.000 0.498 69 D N -0.106 120.311 120.400 0.029 0.000 2.123 69 D HA 0.026 4.665 4.640 -0.001 0.000 0.200 69 D C 0.290 176.603 176.300 0.023 0.000 0.976 69 D CA 1.395 55.409 54.000 0.023 0.000 0.831 69 D CB 0.095 40.911 40.800 0.027 0.000 0.974 69 D HN 0.505 nan 8.370 nan 0.000 0.469 70 R N -0.502 120.023 120.500 0.041 0.000 2.584 70 R HA 0.552 4.892 4.340 -0.001 0.000 0.276 70 R C -1.401 174.932 176.300 0.055 0.000 1.046 70 R CA -0.537 55.589 56.100 0.043 0.000 0.906 70 R CB 3.037 33.377 30.300 0.065 0.000 1.215 70 R HN -0.229 nan 8.270 nan 0.000 0.449 71 V N 1.494 121.405 119.914 -0.004 0.000 2.604 71 V HA 0.507 4.627 4.120 -0.001 0.000 0.305 71 V C -0.328 175.709 176.094 -0.095 0.000 1.043 71 V CA -0.706 61.565 62.300 -0.048 0.000 0.888 71 V CB 2.200 33.961 31.823 -0.104 0.000 0.995 71 V HN 0.750 nan 8.190 nan 0.000 0.429 72 T N 3.969 118.458 114.554 -0.108 0.000 2.770 72 T HA 0.717 5.067 4.350 -0.001 0.000 0.283 72 T C -0.117 174.413 174.700 -0.283 0.000 0.988 72 T CA -0.262 61.744 62.100 -0.157 0.000 0.957 72 T CB 1.408 70.270 68.868 -0.010 0.000 0.930 72 T HN 0.954 nan 8.240 nan 0.000 0.443 73 A N 4.264 126.907 122.820 -0.294 0.000 2.318 73 A HA 0.820 5.140 4.320 -0.001 0.000 0.317 73 A C -0.723 176.782 177.584 -0.133 0.000 1.159 73 A CA -0.717 51.188 52.037 -0.221 0.000 0.799 73 A CB 0.640 19.512 19.000 -0.214 0.000 1.194 73 A HN 0.827 nan 8.150 nan 0.000 0.479 74 L N 1.734 122.818 121.223 -0.233 0.000 2.329 74 L HA 0.673 5.012 4.340 -0.001 0.000 0.279 74 L C -0.678 176.002 176.870 -0.316 0.000 1.014 74 L CA -0.579 54.083 54.840 -0.297 0.000 0.814 74 L CB 2.068 43.809 42.059 -0.531 0.000 1.257 74 L HN 0.843 nan 8.230 nan 0.000 0.424 75 D N 0.428 120.670 120.400 -0.264 0.000 2.661 75 D HA 0.398 5.037 4.640 -0.001 0.000 0.228 75 D C 0.722 176.858 176.300 -0.274 0.000 1.210 75 D CA -0.314 53.497 54.000 -0.315 0.000 0.826 75 D CB 2.217 42.879 40.800 -0.231 0.000 1.542 75 D HN 0.521 nan 8.370 nan 0.000 0.447 76 G N 0.618 109.241 108.800 -0.296 0.000 2.471 76 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.219 76 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.219 76 G C 0.540 175.366 174.900 -0.124 0.000 1.125 76 G CA 0.530 45.517 45.100 -0.189 0.000 0.775 76 G HN 0.338 nan 8.290 nan 0.000 0.548 77 S N -0.263 115.353 115.700 -0.141 0.000 2.433 77 S HA 0.606 5.076 4.470 -0.001 0.000 0.310 77 S C 1.281 175.810 174.600 -0.119 0.000 1.097 77 S CA 0.169 58.302 58.200 -0.111 0.000 1.103 77 S CB 1.521 64.652 63.200 -0.115 0.000 0.992 77 S HN 0.356 nan 8.310 nan 0.000 0.469 78 A N 4.529 127.294 122.820 -0.092 0.000 1.969 78 A HA 0.014 4.333 4.320 -0.001 0.000 0.218 78 A C 1.748 179.265 177.584 -0.110 0.000 1.169 78 A CA 1.567 53.549 52.037 -0.092 0.000 0.635 78 A CB -0.670 18.293 19.000 -0.062 0.000 0.810 78 A HN 0.850 nan 8.150 nan 0.000 0.445 79 E N -0.388 119.752 120.200 -0.101 0.000 2.058 79 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 79 E C 2.053 178.571 176.600 -0.138 0.000 0.997 79 E CA 1.520 57.857 56.400 -0.104 0.000 0.801 79 E CB -0.321 29.327 29.700 -0.088 0.000 0.746 79 E HN 0.456 nan 8.360 nan 0.000 0.450 80 M N -0.085 119.420 119.600 -0.159 0.000 2.086 80 M HA -0.108 4.372 4.480 -0.001 0.000 0.261 80 M C 2.395 178.545 176.300 -0.251 0.000 1.067 80 M CA 1.353 56.536 55.300 -0.195 0.000 1.116 80 M CB -0.699 31.768 32.600 -0.221 0.000 1.348 80 M HN 0.160 nan 8.290 nan 0.000 0.407 81 I N 0.121 120.528 120.570 -0.271 0.000 2.208 81 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 81 I C 2.576 178.431 176.117 -0.436 0.000 1.097 81 I CA 1.272 62.317 61.300 -0.424 0.000 1.363 81 I CB -0.538 37.301 38.000 -0.269 0.000 1.051 81 I HN 0.226 nan 8.210 nan 0.000 0.413 82 A N 0.292 122.955 122.820 -0.261 0.000 1.902 82 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 82 A C 2.224 179.676 177.584 -0.220 0.000 1.181 82 A CA 1.495 53.409 52.037 -0.205 0.000 0.623 82 A CB -0.419 18.500 19.000 -0.134 0.000 0.818 82 A HN 0.330 nan 8.150 nan 0.000 0.443 83 E N 0.034 120.107 120.200 -0.211 0.000 2.085 83 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 83 E C 2.290 178.721 176.600 -0.281 0.000 0.994 83 E CA 1.369 57.648 56.400 -0.202 0.000 0.801 83 E CB -0.679 28.942 29.700 -0.131 0.000 0.743 83 E HN 0.584 nan 8.360 nan 0.000 0.453 84 A N 0.862 123.488 122.820 -0.323 0.000 2.015 84 A HA -0.021 4.299 4.320 -0.001 0.000 0.219 84 A C 2.418 179.836 177.584 -0.277 0.000 1.163 84 A CA 1.550 53.416 52.037 -0.285 0.000 0.646 84 A CB -0.820 17.881 19.000 -0.499 0.000 0.806 84 A HN 0.319 nan 8.150 nan 0.000 0.448 85 G N -0.366 108.211 108.800 -0.371 0.000 2.470 85 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.220 85 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.220 85 G C 1.616 176.454 174.900 -0.103 0.000 1.121 85 G CA 0.671 45.676 45.100 -0.158 0.000 0.766 85 G HN 0.600 nan 8.290 nan 0.000 0.553 86 R N -0.425 119.945 120.500 -0.216 0.000 2.241 86 R HA -0.021 4.319 4.340 -0.001 0.000 0.224 86 R C 1.843 178.021 176.300 -0.203 0.000 1.101 86 R CA 0.824 56.789 56.100 -0.226 0.000 0.995 86 R CB -0.227 29.897 30.300 -0.294 0.000 0.870 86 R HN 0.402 nan 8.270 nan 0.000 0.463 87 H N -0.320 118.739 119.070 -0.018 0.000 2.547 87 H HA 0.072 4.627 4.556 -0.001 0.000 0.272 87 H C 1.273 176.600 175.328 -0.003 0.000 0.989 87 H CA 0.998 57.037 56.048 -0.015 0.000 1.214 87 H CB 0.123 29.881 29.762 -0.007 0.000 1.389 87 H HN 0.401 nan 8.280 nan 0.000 0.577 88 G N 1.365 110.231 108.800 0.110 0.000 2.295 88 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.287 88 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.287 88 G C 0.004 174.949 174.900 0.075 0.000 1.055 88 G CA 0.050 45.194 45.100 0.074 0.000 0.922 88 G HN 0.302 nan 8.290 nan 0.000 0.503 89 L N 0.226 121.515 121.223 0.110 0.000 2.315 89 L HA 0.280 4.619 4.340 -0.001 0.000 0.283 89 L C 1.159 178.051 176.870 0.036 0.000 1.089 89 L CA -0.876 54.001 54.840 0.061 0.000 0.833 89 L CB 0.741 42.838 42.059 0.063 0.000 1.170 89 L HN 0.041 nan 8.230 nan 0.000 0.442 90 D N 1.698 122.106 120.400 0.014 0.000 2.144 90 D HA -0.123 4.516 4.640 -0.001 0.000 0.200 90 D C 1.241 177.538 176.300 -0.005 0.000 0.978 90 D CA 1.268 55.272 54.000 0.008 0.000 0.833 90 D CB 0.073 40.875 40.800 0.004 0.000 0.961 90 D HN 0.627 nan 8.370 nan 0.000 0.470 91 N N 0.349 119.038 118.700 -0.018 0.000 2.295 91 N HA 0.010 4.750 4.740 -0.001 0.000 0.221 91 N C -0.530 174.944 175.510 -0.061 0.000 1.129 91 N CA -0.088 52.946 53.050 -0.026 0.000 0.836 91 N CB 0.341 38.818 38.487 -0.017 0.000 1.040 91 N HN -0.116 nan 8.380 nan 0.000 0.494 92 V N 0.294 120.148 119.914 -0.101 0.000 2.495 92 V HA 0.337 4.457 4.120 -0.001 0.000 0.298 92 V C -0.225 175.700 176.094 -0.281 0.000 1.031 92 V CA -0.928 61.227 62.300 -0.242 0.000 0.871 92 V CB 2.136 33.733 31.823 -0.376 0.000 0.988 92 V HN 0.215 nan 8.190 nan 0.000 0.432 93 E N 3.349 123.365 120.200 -0.306 0.000 2.158 93 E HA 0.530 4.879 4.350 -0.001 0.000 0.271 93 E C -1.736 174.648 176.600 -0.360 0.000 0.911 93 E CA -0.533 55.740 56.400 -0.212 0.000 0.767 93 E CB 1.307 30.969 29.700 -0.062 0.000 1.120 93 E HN 0.497 nan 8.360 nan 0.000 0.405 94 F N 2.863 122.804 119.950 -0.015 0.000 2.422 94 F HA 0.500 5.026 4.527 -0.001 0.000 0.333 94 F C 0.439 176.210 175.800 -0.048 0.000 1.095 94 F CA -0.580 57.394 58.000 -0.043 0.000 1.038 94 F CB 1.410 40.384 39.000 -0.044 0.000 1.156 94 F HN 0.257 nan 8.300 nan 0.000 0.483 95 R N 1.359 121.923 120.500 0.106 0.000 2.621 95 R HA 0.307 4.646 4.340 -0.001 0.000 0.284 95 R C -1.167 175.117 176.300 -0.027 0.000 0.998 95 R CA -1.109 55.008 56.100 0.030 0.000 0.895 95 R CB 2.306 32.607 30.300 0.001 0.000 1.195 95 R HN 0.619 nan 8.270 nan 0.000 0.450 96 Q N 2.446 122.227 119.800 -0.031 0.000 2.304 96 Q HA 0.110 4.450 4.340 -0.001 0.000 0.260 96 Q C -1.060 174.888 176.000 -0.086 0.000 0.965 96 Q CA 0.165 55.927 55.803 -0.068 0.000 0.898 96 Q CB 0.946 29.657 28.738 -0.046 0.000 1.196 96 Q HN 0.455 nan 8.270 nan 0.000 0.402 97 Q N 2.875 122.587 119.800 -0.147 0.000 2.364 97 Q HA 0.170 4.509 4.340 -0.001 0.000 0.257 97 Q C -2.126 173.753 176.000 -0.202 0.000 0.956 97 Q CA -0.604 55.104 55.803 -0.159 0.000 0.924 97 Q CB 1.566 30.150 28.738 -0.257 0.000 1.413 97 Q HN 0.650 nan 8.270 nan 0.000 0.418 98 D N 3.921 124.264 120.400 -0.095 0.000 2.325 98 D HA 0.147 4.786 4.640 -0.001 0.000 0.251 98 D C 0.406 176.654 176.300 -0.088 0.000 1.196 98 D CA 0.066 54.024 54.000 -0.069 0.000 0.866 98 D CB 0.888 41.719 40.800 0.051 0.000 1.101 98 D HN 0.799 nan 8.370 nan 0.000 0.476 99 L N 3.272 124.315 121.223 -0.300 0.000 2.478 99 L HA -0.028 4.312 4.340 -0.001 0.000 0.223 99 L C 1.336 178.146 176.870 -0.100 0.000 1.140 99 L CA 0.250 54.891 54.840 -0.332 0.000 0.842 99 L CB -0.192 41.404 42.059 -0.771 0.000 0.953 99 L HN 0.393 nan 8.230 nan 0.000 0.452 100 F N -0.650 119.402 119.950 0.171 0.000 2.789 100 F HA 0.009 4.536 4.527 -0.001 0.000 0.300 100 F C 0.824 176.715 175.800 0.151 0.000 1.132 100 F CA 0.160 58.261 58.000 0.169 0.000 1.404 100 F CB -0.066 38.991 39.000 0.095 0.000 1.114 100 F HN 0.006 nan 8.300 nan 0.000 0.584 101 D N -0.700 119.872 120.400 0.287 0.000 2.613 101 D HA 0.135 4.774 4.640 -0.001 0.000 0.312 101 D C -1.472 174.978 176.300 0.249 0.000 1.202 101 D CA -0.097 54.036 54.000 0.221 0.000 0.825 101 D CB 0.126 41.026 40.800 0.167 0.000 1.113 101 D HN 0.074 nan 8.370 nan 0.000 0.502 102 W N 2.087 123.404 121.300 0.028 0.000 3.259 102 W HA 0.579 5.239 4.660 -0.001 0.000 0.331 102 W C -1.725 174.786 176.519 -0.012 0.000 1.144 102 W CA -0.560 56.777 57.345 -0.013 0.000 1.227 102 W CB 1.659 31.078 29.460 -0.068 0.000 1.371 102 W HN -0.054 nan 8.180 nan 0.000 0.491 103 T N 7.558 121.664 114.554 -0.748 0.000 2.921 103 T HA 0.433 4.782 4.350 -0.001 0.000 0.297 103 T C -2.593 171.593 174.700 -0.857 0.000 1.013 103 T CA -1.119 60.441 62.100 -0.900 0.000 0.990 103 T CB 2.001 70.648 68.868 -0.369 0.000 1.023 103 T HN 0.243 nan 8.240 nan 0.000 0.447 104 P HA 0.330 nan 4.420 nan 0.000 0.272 104 P C -0.201 177.088 177.300 -0.017 0.000 1.230 104 P CA -0.191 62.836 63.100 -0.122 0.000 0.788 104 P CB 1.146 32.908 31.700 0.103 0.000 0.949 105 D N 0.040 120.514 120.400 0.122 0.000 2.338 105 D HA 0.042 4.681 4.640 -0.001 0.000 0.208 105 D C 1.247 177.533 176.300 -0.023 0.000 0.997 105 D CA 0.845 54.869 54.000 0.039 0.000 0.880 105 D CB 0.745 41.584 40.800 0.064 0.000 0.980 105 D HN 0.524 nan 8.370 nan 0.000 0.509 106 R N -0.748 119.716 120.500 -0.061 0.000 3.176 106 R HA 0.635 4.974 4.340 -0.001 0.000 0.247 106 R C -0.709 175.393 176.300 -0.330 0.000 1.382 106 R CA -0.813 55.119 56.100 -0.280 0.000 1.040 106 R CB 1.291 31.310 30.300 -0.467 0.000 1.426 106 R HN -0.275 nan 8.270 nan 0.000 0.485 107 Q N -0.694 118.785 119.800 -0.535 0.000 2.423 107 Q HA 0.439 4.778 4.340 -0.001 0.000 0.278 107 Q C -1.476 174.311 176.000 -0.355 0.000 1.097 107 Q CA -0.821 54.867 55.803 -0.191 0.000 0.809 107 Q CB 2.820 31.526 28.738 -0.053 0.000 1.391 107 Q HN 0.394 nan 8.270 nan 0.000 0.428 108 W N 0.439 121.782 121.300 0.072 0.000 2.882 108 W HA 0.252 4.911 4.660 -0.001 0.000 0.345 108 W C 0.193 176.758 176.519 0.076 0.000 1.125 108 W CA -0.472 56.915 57.345 0.071 0.000 1.167 108 W CB 1.548 31.059 29.460 0.084 0.000 1.431 108 W HN 0.733 nan 8.180 nan 0.000 0.543 109 D N 1.088 121.656 120.400 0.279 0.000 2.219 109 D HA 0.071 4.711 4.640 -0.001 0.000 0.205 109 D C 0.472 176.896 176.300 0.206 0.000 0.970 109 D CA 1.124 55.238 54.000 0.190 0.000 0.851 109 D CB 0.534 41.416 40.800 0.137 0.000 0.943 109 D HN 0.205 nan 8.370 nan 0.000 0.488 110 A N 0.178 123.143 122.820 0.242 0.000 2.520 110 A HA 0.523 4.843 4.320 -0.001 0.000 0.298 110 A C -0.973 176.738 177.584 0.211 0.000 1.051 110 A CA -0.599 51.567 52.037 0.216 0.000 0.690 110 A CB 1.988 21.091 19.000 0.171 0.000 1.281 110 A HN -0.100 nan 8.150 nan 0.000 0.402 111 V N 1.968 122.003 119.914 0.203 0.000 2.435 111 V HA 0.635 4.755 4.120 -0.001 0.000 0.290 111 V C -0.823 175.363 176.094 0.155 0.000 1.030 111 V CA -0.311 62.079 62.300 0.150 0.000 0.881 111 V CB 1.142 33.077 31.823 0.187 0.000 0.983 111 V HN 0.802 nan 8.190 nan 0.000 0.445 112 F N 6.677 126.607 119.950 -0.032 0.000 2.551 112 F HA 0.877 5.403 4.527 -0.001 0.000 0.316 112 F C -1.080 174.701 175.800 -0.031 0.000 1.089 112 F CA -1.265 56.652 58.000 -0.139 0.000 0.915 112 F CB 1.783 40.725 39.000 -0.097 0.000 1.186 112 F HN 0.467 nan 8.300 nan 0.000 0.456 113 F N 2.971 122.317 119.950 -1.006 0.000 2.608 113 F HA 0.872 5.398 4.527 -0.001 0.000 0.309 113 F C -1.241 173.932 175.800 -1.046 0.000 1.103 113 F CA -1.388 56.148 58.000 -0.774 0.000 0.954 113 F CB 1.101 39.893 39.000 -0.346 0.000 1.267 113 F HN 0.633 nan 8.300 nan 0.000 0.444 114 A N 1.332 123.864 122.820 -0.480 0.000 2.304 114 A HA 0.693 5.012 4.320 -0.001 0.000 0.314 114 A C -0.649 176.932 177.584 -0.006 0.000 1.187 114 A CA -0.927 50.839 52.037 -0.451 0.000 0.810 114 A CB -0.308 18.360 19.000 -0.554 0.000 1.183 114 A HN 1.145 nan 8.150 nan 0.000 0.487 115 H N -0.182 118.923 119.070 0.058 0.000 2.791 115 H HA -0.179 4.377 4.556 -0.001 0.000 0.302 115 H C 0.423 175.888 175.328 0.228 0.000 1.198 115 H CA 1.716 57.838 56.048 0.123 0.000 1.145 115 H CB -1.059 28.813 29.762 0.183 0.000 1.385 115 H HN 0.874 nan 8.280 nan 0.000 0.409 116 W N 0.017 121.311 121.300 -0.010 0.000 2.798 116 W HA 0.133 4.793 4.660 -0.001 0.000 0.260 116 W C 1.418 177.780 176.519 -0.261 0.000 1.165 116 W CA 0.305 57.568 57.345 -0.137 0.000 1.501 116 W CB -0.191 29.059 29.460 -0.349 0.000 1.023 116 W HN 0.326 nan 8.180 nan 0.000 0.615 117 L N 1.862 122.768 121.223 -0.529 0.000 2.093 117 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 117 L C 2.561 179.100 176.870 -0.552 0.000 1.085 117 L CA 1.829 56.251 54.840 -0.697 0.000 0.755 117 L CB -0.946 40.872 42.059 -0.401 0.000 0.904 117 L HN 0.010 nan 8.230 nan 0.000 0.435 118 A N -1.054 121.483 122.820 -0.473 0.000 2.139 118 A HA -0.249 4.071 4.320 -0.001 0.000 0.221 118 A C 1.380 178.561 177.584 -0.671 0.000 1.159 118 A CA 1.551 53.269 52.037 -0.532 0.000 0.662 118 A CB -0.865 17.774 19.000 -0.603 0.000 0.796 118 A HN 0.690 nan 8.150 nan 0.000 0.463 119 H N -2.111 116.673 119.070 -0.477 0.000 2.594 119 H HA 0.358 4.914 4.556 -0.001 0.000 0.279 119 H C -0.557 174.448 175.328 -0.539 0.000 1.042 119 H CA -0.165 55.617 56.048 -0.443 0.000 1.177 119 H CB 0.562 30.088 29.762 -0.393 0.000 1.524 119 H HN 0.188 nan 8.280 nan 0.000 0.537 120 V N 4.567 124.150 119.914 -0.552 0.000 2.333 120 V HA 0.198 4.318 4.120 -0.001 0.000 0.274 120 V C -2.051 174.000 176.094 -0.072 0.000 1.028 120 V CA -2.041 60.086 62.300 -0.288 0.000 0.851 120 V CB 1.240 32.734 31.823 -0.548 0.000 1.000 120 V HN 0.126 nan 8.190 nan 0.000 0.456 121 P HA 0.150 nan 4.420 nan 0.000 0.271 121 P C 0.351 177.687 177.300 0.061 0.000 1.218 121 P CA -0.167 62.920 63.100 -0.021 0.000 0.780 121 P CB 1.054 32.712 31.700 -0.069 0.000 0.901 122 D N 1.139 121.550 120.400 0.018 0.000 2.172 122 D HA -0.206 4.433 4.640 -0.001 0.000 0.196 122 D C 1.286 177.639 176.300 0.087 0.000 0.999 122 D CA 1.583 55.587 54.000 0.007 0.000 0.856 122 D CB -0.408 40.347 40.800 -0.075 0.000 0.934 122 D HN 0.590 nan 8.370 nan 0.000 0.453 123 D N -0.257 120.179 120.400 0.060 0.000 2.363 123 D HA -0.111 4.529 4.640 -0.001 0.000 0.226 123 D C 1.156 177.526 176.300 0.117 0.000 1.020 123 D CA 0.281 54.325 54.000 0.073 0.000 0.892 123 D CB 0.022 40.842 40.800 0.032 0.000 0.900 123 D HN 0.199 nan 8.370 nan 0.000 0.531 124 R N -1.490 119.113 120.500 0.171 0.000 2.531 124 R HA 0.149 4.488 4.340 -0.001 0.000 0.316 124 R C 1.134 177.647 176.300 0.355 0.000 0.955 124 R CA -0.414 55.825 56.100 0.231 0.000 1.120 124 R CB -0.091 30.310 30.300 0.168 0.000 1.361 124 R HN 0.009 nan 8.270 nan 0.000 0.534 125 F N 2.687 122.757 119.950 0.201 0.000 2.075 125 F HA -0.165 4.362 4.527 -0.001 0.000 0.297 125 F C 2.063 178.116 175.800 0.422 0.000 1.113 125 F CA 1.800 59.976 58.000 0.294 0.000 1.218 125 F CB 0.255 39.373 39.000 0.197 0.000 0.984 125 F HN -0.035 nan 8.300 nan 0.000 0.472 126 E N 0.156 120.653 120.200 0.496 0.000 2.038 126 E HA -0.269 4.081 4.350 -0.001 0.000 0.195 126 E C 2.359 179.130 176.600 0.284 0.000 1.000 126 E CA 1.232 57.855 56.400 0.371 0.000 0.803 126 E CB -0.585 29.289 29.700 0.290 0.000 0.750 126 E HN 0.495 nan 8.360 nan 0.000 0.448 127 A N 1.086 124.055 122.820 0.247 0.000 1.933 127 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 127 A C 1.980 179.666 177.584 0.169 0.000 1.175 127 A CA 1.164 53.314 52.037 0.188 0.000 0.628 127 A CB -0.746 18.366 19.000 0.187 0.000 0.814 127 A HN 0.325 nan 8.150 nan 0.000 0.444 128 F N -0.834 119.154 119.950 0.065 0.000 2.095 128 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 128 F C 1.894 177.584 175.800 -0.183 0.000 1.104 128 F CA 1.710 59.658 58.000 -0.086 0.000 1.232 128 F CB -0.589 38.271 39.000 -0.234 0.000 0.987 128 F HN 0.385 nan 8.300 nan 0.000 0.475 129 W N 1.041 122.195 121.300 -0.244 0.000 2.519 129 W HA -0.037 4.622 4.660 -0.001 0.000 0.266 129 W C 2.361 178.878 176.519 -0.004 0.000 1.253 129 W CA 1.184 58.374 57.345 -0.258 0.000 1.274 129 W CB -0.352 28.974 29.460 -0.222 0.000 1.114 129 W HN 0.089 nan 8.180 nan 0.000 0.596 130 E N -0.284 120.027 120.200 0.186 0.000 2.051 130 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 130 E C 2.142 178.731 176.600 -0.019 0.000 0.991 130 E CA 1.744 58.217 56.400 0.121 0.000 0.799 130 E CB -0.395 29.354 29.700 0.081 0.000 0.748 130 E HN 0.093 nan 8.360 nan 0.000 0.449 131 S N 0.415 116.006 115.700 -0.183 0.000 2.402 131 S HA -0.102 4.368 4.470 -0.001 0.000 0.229 131 S C 2.195 176.563 174.600 -0.387 0.000 1.021 131 S CA 0.641 58.588 58.200 -0.422 0.000 0.974 131 S CB -0.061 62.716 63.200 -0.704 0.000 0.800 131 S HN 0.041 nan 8.310 nan 0.000 0.484 132 V N 2.264 121.982 119.914 -0.327 0.000 2.295 132 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 132 V C 2.555 178.781 176.094 0.219 0.000 1.049 132 V CA 1.932 64.140 62.300 -0.153 0.000 1.024 132 V CB -0.650 30.817 31.823 -0.594 0.000 0.648 132 V HN 0.427 nan 8.190 nan 0.000 0.447 133 R N 0.352 121.103 120.500 0.419 0.000 2.096 133 R HA -0.233 4.107 4.340 -0.001 0.000 0.240 133 R C 2.523 178.914 176.300 0.151 0.000 1.139 133 R CA 2.197 58.536 56.100 0.399 0.000 0.952 133 R CB -0.560 29.895 30.300 0.258 0.000 0.854 133 R HN 0.509 nan 8.270 nan 0.000 0.436 134 S N -0.558 115.177 115.700 0.057 0.000 2.447 134 S HA -0.028 4.442 4.470 -0.001 0.000 0.233 134 S C 1.738 176.373 174.600 0.058 0.000 1.006 134 S CA 0.906 59.108 58.200 0.004 0.000 0.957 134 S CB -0.076 63.077 63.200 -0.080 0.000 0.773 134 S HN 0.528 nan 8.310 nan 0.000 0.507 135 A N 0.580 123.478 122.820 0.130 0.000 2.206 135 A HA 0.371 4.691 4.320 -0.001 0.000 0.211 135 A C 0.622 178.426 177.584 0.366 0.000 1.158 135 A CA 0.106 52.340 52.037 0.328 0.000 0.761 135 A CB -0.158 19.092 19.000 0.417 0.000 0.801 135 A HN 0.375 nan 8.150 nan 0.000 0.473 136 V N 1.243 121.313 119.914 0.261 0.000 2.385 136 V HA 0.499 4.618 4.120 -0.001 0.000 0.269 136 V C 0.822 177.007 176.094 0.153 0.000 1.043 136 V CA -0.573 61.877 62.300 0.249 0.000 0.906 136 V CB 0.337 32.319 31.823 0.264 0.000 0.995 136 V HN 0.471 nan 8.190 nan 0.000 0.467 137 A N 7.689 130.595 122.820 0.144 0.000 2.406 137 A HA 0.535 4.854 4.320 -0.001 0.000 0.243 137 A C -2.214 175.404 177.584 0.058 0.000 1.082 137 A CA -1.168 50.909 52.037 0.068 0.000 0.786 137 A CB -0.359 18.669 19.000 0.048 0.000 1.029 137 A HN 0.698 nan 8.150 nan 0.000 0.495 138 P HA 0.172 nan 4.420 nan 0.000 0.260 138 P C 0.979 178.299 177.300 0.034 0.000 1.172 138 P CA 2.204 65.316 63.100 0.019 0.000 0.760 138 P CB 0.348 32.050 31.700 0.004 0.000 0.773 139 G N 2.069 110.891 108.800 0.037 0.000 2.184 139 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.264 139 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.264 139 G C 0.629 175.574 174.900 0.075 0.000 0.975 139 G CA -0.085 45.043 45.100 0.048 0.000 0.642 139 G HN 0.885 nan 8.290 nan 0.000 0.536 140 G N -1.354 107.505 108.800 0.098 0.000 2.535 140 G HA2 0.868 4.828 3.960 -0.001 0.000 0.303 140 G HA3 0.868 4.828 3.960 -0.001 0.000 0.303 140 G C 0.059 175.065 174.900 0.175 0.000 1.237 140 G CA 0.367 45.551 45.100 0.139 0.000 0.986 140 G HN 1.642 nan 8.290 nan 0.000 0.494 141 V N -3.416 116.624 119.914 0.210 0.000 3.160 141 V HA 0.814 4.934 4.120 -0.001 0.000 0.310 141 V C -0.718 175.549 176.094 0.289 0.000 1.181 141 V CA -1.012 61.440 62.300 0.254 0.000 1.047 141 V CB 1.590 33.531 31.823 0.197 0.000 1.068 141 V HN 0.609 nan 8.190 nan 0.000 0.441 142 V N 1.589 121.701 119.914 0.330 0.000 2.435 142 V HA 0.614 4.733 4.120 -0.001 0.000 0.290 142 V C -0.190 175.963 176.094 0.097 0.000 1.030 142 V CA -0.263 62.178 62.300 0.235 0.000 0.881 142 V CB 1.322 33.330 31.823 0.309 0.000 0.983 142 V HN 1.031 nan 8.190 nan 0.000 0.445 143 E N 3.945 124.128 120.200 -0.029 0.000 2.248 143 E HA 0.690 5.039 4.350 -0.001 0.000 0.267 143 E C -1.523 174.691 176.600 -0.643 0.000 0.877 143 E CA -0.497 55.777 56.400 -0.210 0.000 0.759 143 E CB 2.721 32.486 29.700 0.108 0.000 1.182 143 E HN 0.604 nan 8.360 nan 0.000 0.418 144 F N -0.826 118.532 119.950 -0.986 0.000 2.626 144 F HA 0.723 5.250 4.527 -0.001 0.000 0.311 144 F C -1.395 173.753 175.800 -1.087 0.000 1.088 144 F CA -1.140 56.065 58.000 -1.324 0.000 0.949 144 F CB 0.743 38.908 39.000 -1.391 0.000 1.322 144 F HN 0.116 nan 8.300 nan 0.000 0.461 145 V N 1.675 121.129 119.914 -0.767 0.000 2.628 145 V HA 0.628 4.748 4.120 -0.001 0.000 0.306 145 V C -1.054 174.810 176.094 -0.383 0.000 1.045 145 V CA -0.249 61.740 62.300 -0.519 0.000 0.905 145 V CB 1.605 33.089 31.823 -0.565 0.000 0.997 145 V HN 0.912 nan 8.190 nan 0.000 0.436 146 D N 0.503 120.782 120.400 -0.203 0.000 2.671 146 D HA 0.329 4.969 4.640 -0.001 0.000 0.273 146 D C -0.775 175.515 176.300 -0.017 0.000 1.264 146 D CA -0.258 53.619 54.000 -0.205 0.000 0.788 146 D CB 2.568 43.330 40.800 -0.063 0.000 1.324 146 D HN 0.510 nan 8.370 nan 0.000 0.424 147 V N -0.726 119.137 119.914 -0.085 0.000 3.178 147 V HA 0.579 4.698 4.120 -0.001 0.000 0.306 147 V C 0.294 176.286 176.094 -0.171 0.000 1.107 147 V CA 0.310 62.428 62.300 -0.303 0.000 1.195 147 V CB 0.971 32.420 31.823 -0.623 0.000 0.993 147 V HN 0.600 nan 8.190 nan 0.000 0.493 148 T N 0.594 115.117 114.554 -0.051 0.000 2.754 148 T HA 0.456 4.806 4.350 -0.001 0.000 0.296 148 T C -1.598 173.232 174.700 0.216 0.000 1.205 148 T CA -0.515 61.641 62.100 0.093 0.000 1.009 148 T CB 2.005 70.923 68.868 0.084 0.000 1.368 148 T HN 0.994 nan 8.240 nan 0.000 0.509 149 D N 0.647 121.140 120.400 0.155 0.000 2.419 149 D HA 0.354 4.994 4.640 -0.001 0.000 0.234 149 D C -0.447 175.885 176.300 0.052 0.000 1.014 149 D CA -0.296 53.750 54.000 0.078 0.000 0.919 149 D CB 1.269 42.050 40.800 -0.031 0.000 1.366 149 D HN 0.702 nan 8.370 nan 0.000 0.490 150 H N 0.162 119.243 119.070 0.017 0.000 2.679 150 H HA 0.165 4.721 4.556 -0.001 0.000 0.369 150 H C 0.455 175.787 175.328 0.007 0.000 1.178 150 H CA -0.004 56.051 56.048 0.011 0.000 1.419 150 H CB 1.113 30.875 29.762 -0.001 0.000 1.458 150 H HN 0.267 nan 8.280 nan 0.000 0.605 151 E N 2.001 122.217 120.200 0.027 0.000 2.110 151 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 151 E C 1.878 178.424 176.600 -0.091 0.000 0.988 151 E CA 0.957 57.342 56.400 -0.025 0.000 0.804 151 E CB -0.081 29.637 29.700 0.031 0.000 0.745 151 E HN 0.654 nan 8.360 nan 0.000 0.458 152 R N 0.191 120.649 120.500 -0.070 0.000 2.280 152 R HA 0.148 4.488 4.340 -0.001 0.000 0.195 152 R C 2.308 178.514 176.300 -0.157 0.000 0.935 152 R CA -0.059 56.017 56.100 -0.039 0.000 1.033 152 R CB 0.063 30.428 30.300 0.108 0.000 0.964 152 R HN 0.015 nan 8.270 nan 0.000 0.489 153 R N 1.042 121.238 120.500 -0.507 0.000 2.083 153 R HA -0.171 4.168 4.340 -0.001 0.000 0.237 153 R C 2.009 178.195 176.300 -0.190 0.000 1.137 153 R CA 1.424 57.290 56.100 -0.389 0.000 0.951 153 R CB -0.259 29.699 30.300 -0.569 0.000 0.851 153 R HN 0.112 nan 8.270 nan 0.000 0.434 154 L N 1.505 122.622 121.223 -0.176 0.000 2.042 154 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 154 L C 1.902 178.725 176.870 -0.077 0.000 1.076 154 L CA 1.928 56.702 54.840 -0.109 0.000 0.749 154 L CB -0.351 41.654 42.059 -0.091 0.000 0.893 154 L HN 0.219 nan 8.230 nan 0.000 0.432 155 E N -1.311 118.848 120.200 -0.068 0.000 2.072 155 E HA -0.242 4.108 4.350 -0.001 0.000 0.191 155 E C 2.189 178.768 176.600 -0.034 0.000 0.985 155 E CA 1.223 57.597 56.400 -0.043 0.000 0.801 155 E CB -0.080 29.602 29.700 -0.030 0.000 0.750 155 E HN 0.611 nan 8.360 nan 0.000 0.452 156 Q N 0.279 120.058 119.800 -0.034 0.000 2.084 156 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 156 Q C 2.239 178.222 176.000 -0.028 0.000 0.978 156 Q CA 1.357 57.148 55.803 -0.020 0.000 0.844 156 Q CB -0.088 28.650 28.738 0.000 0.000 0.898 156 Q HN 0.304 nan 8.270 nan 0.000 0.426 157 Q N 0.972 120.745 119.800 -0.045 0.000 2.079 157 Q HA -0.179 4.161 4.340 -0.001 0.000 0.200 157 Q C -0.106 175.871 176.000 -0.038 0.000 0.974 157 Q CA 1.108 56.883 55.803 -0.046 0.000 0.840 157 Q CB 0.164 28.864 28.738 -0.064 0.000 0.898 157 Q HN 0.187 nan 8.270 nan 0.000 0.430 158 D N 1.418 121.795 120.400 -0.039 0.000 2.803 158 D HA -0.179 4.460 4.640 -0.001 0.000 0.233 158 D C -1.608 174.673 176.300 -0.031 0.000 1.182 158 D CA 0.792 54.772 54.000 -0.033 0.000 0.726 158 D CB -1.122 39.663 40.800 -0.025 0.000 0.987 158 D HN 0.356 nan 8.370 nan 0.000 0.412 159 D N -0.252 120.127 120.400 -0.036 0.000 2.373 159 D HA 0.337 4.977 4.640 -0.001 0.000 0.227 159 D C 0.877 177.159 176.300 -0.030 0.000 1.091 159 D CA -0.414 53.567 54.000 -0.033 0.000 0.840 159 D CB 1.056 41.833 40.800 -0.037 0.000 1.060 159 D HN 0.044 nan 8.370 nan 0.000 0.502 160 S N 2.766 118.451 115.700 -0.026 0.000 2.423 160 S HA -0.126 4.344 4.470 -0.001 0.000 0.231 160 S C 0.932 175.518 174.600 -0.024 0.000 1.014 160 S CA 0.668 58.854 58.200 -0.024 0.000 0.965 160 S CB 0.103 63.291 63.200 -0.019 0.000 0.785 160 S HN 0.595 nan 8.310 nan 0.000 0.495 161 E N 1.442 121.628 120.200 -0.024 0.000 3.568 161 E HA 0.227 4.576 4.350 -0.001 0.000 0.213 161 E C -2.895 173.690 176.600 -0.024 0.000 1.197 161 E CA -2.307 54.080 56.400 -0.022 0.000 1.126 161 E CB 0.647 30.336 29.700 -0.019 0.000 1.285 161 E HN 0.153 nan 8.360 nan 0.000 0.418 162 P HA 0.017 nan 4.420 nan 0.000 0.268 162 P C -0.561 176.725 177.300 -0.023 0.000 1.204 162 P CA -0.078 63.005 63.100 -0.029 0.000 0.768 162 P CB 0.596 32.276 31.700 -0.033 0.000 0.842 163 E N 1.749 121.937 120.200 -0.021 0.000 2.376 163 E HA 0.027 4.377 4.350 -0.001 0.000 0.266 163 E C 0.803 177.399 176.600 -0.008 0.000 1.009 163 E CA 0.037 56.429 56.400 -0.014 0.000 0.902 163 E CB 0.644 30.335 29.700 -0.014 0.000 0.972 163 E HN 0.141 nan 8.360 nan 0.000 0.439 164 V N 1.505 121.413 119.914 -0.009 0.000 3.471 164 V HA 0.130 4.250 4.120 -0.001 0.000 0.258 164 V C 0.658 176.752 176.094 -0.001 0.000 1.192 164 V CA 0.697 62.991 62.300 -0.010 0.000 1.116 164 V CB 0.182 31.992 31.823 -0.020 0.000 0.792 164 V HN 0.599 nan 8.190 nan 0.000 0.459 165 A N 0.912 123.732 122.820 0.001 0.000 2.337 165 A HA 0.767 5.086 4.320 -0.001 0.000 0.329 165 A C -0.549 177.039 177.584 0.007 0.000 1.146 165 A CA -0.362 51.677 52.037 0.003 0.000 0.800 165 A CB 1.647 20.643 19.000 -0.005 0.000 1.220 165 A HN 0.424 nan 8.150 nan 0.000 0.472 166 V N -0.216 119.701 119.914 0.005 0.000 2.864 166 V HA 0.888 5.007 4.120 -0.001 0.000 0.314 166 V C -0.343 175.727 176.094 -0.040 0.000 1.073 166 V CA -1.104 61.194 62.300 -0.004 0.000 0.956 166 V CB 1.557 33.393 31.823 0.022 0.000 1.023 166 V HN 1.055 nan 8.190 nan 0.000 0.435 167 R N 2.905 123.382 120.500 -0.040 0.000 2.312 167 R HA 0.650 4.989 4.340 -0.001 0.000 0.311 167 R C -0.495 175.763 176.300 -0.070 0.000 1.004 167 R CA -0.319 55.748 56.100 -0.055 0.000 0.902 167 R CB 1.024 31.304 30.300 -0.034 0.000 1.073 167 R HN 0.880 nan 8.270 nan 0.000 0.457 168 R N 2.522 122.951 120.500 -0.118 0.000 2.670 168 R HA 0.394 4.734 4.340 -0.001 0.000 0.289 168 R C -0.893 175.430 176.300 0.038 0.000 0.965 168 R CA -0.798 55.238 56.100 -0.107 0.000 0.899 168 R CB 2.133 32.197 30.300 -0.394 0.000 1.173 168 R HN 0.897 nan 8.270 nan 0.000 0.456 169 T N -0.195 114.417 114.554 0.098 0.000 2.824 169 T HA 0.463 4.812 4.350 -0.001 0.000 0.282 169 T C 0.062 174.867 174.700 0.176 0.000 0.993 169 T CA -0.795 61.388 62.100 0.139 0.000 0.967 169 T CB 1.139 70.049 68.868 0.071 0.000 0.960 169 T HN 0.111 nan 8.240 nan 0.000 0.441 170 L N 2.919 124.270 121.223 0.213 0.000 2.482 170 L HA 0.305 4.645 4.340 -0.001 0.000 0.242 170 L C 2.144 179.073 176.870 0.098 0.000 1.210 170 L CA 0.101 55.039 54.840 0.163 0.000 0.819 170 L CB 0.409 42.577 42.059 0.182 0.000 1.203 170 L HN 0.892 nan 8.230 nan 0.000 0.495 171 Q N 0.272 120.114 119.800 0.070 0.000 2.030 171 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 171 Q C 1.039 177.067 176.000 0.046 0.000 0.986 171 Q CA 1.893 57.725 55.803 0.048 0.000 0.843 171 Q CB -1.065 27.693 28.738 0.033 0.000 0.904 171 Q HN 0.714 nan 8.270 nan 0.000 0.420 172 D N -0.629 119.802 120.400 0.052 0.000 2.392 172 D HA 0.082 4.721 4.640 -0.001 0.000 0.228 172 D C 1.103 177.430 176.300 0.044 0.000 1.003 172 D CA 0.879 54.905 54.000 0.044 0.000 0.917 172 D CB -0.346 40.482 40.800 0.047 0.000 0.890 172 D HN 0.545 nan 8.370 nan 0.000 0.532 173 G N -0.197 108.636 108.800 0.055 0.000 2.175 173 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.244 173 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.244 173 G C 0.273 175.197 174.900 0.040 0.000 0.982 173 G CA -0.142 44.984 45.100 0.043 0.000 0.641 173 G HN 0.417 nan 8.290 nan 0.000 0.527 174 R N 0.381 120.926 120.500 0.074 0.000 2.679 174 R HA 0.479 4.818 4.340 -0.001 0.000 0.268 174 R C -0.147 176.189 176.300 0.059 0.000 1.044 174 R CA 0.587 56.715 56.100 0.046 0.000 1.105 174 R CB 0.975 31.372 30.300 0.162 0.000 0.989 174 R HN 0.183 nan 8.270 nan 0.000 0.447 175 S N 1.579 117.157 115.700 -0.204 0.000 2.538 175 S HA 0.676 5.146 4.470 -0.001 0.000 0.288 175 S C -1.485 172.850 174.600 -0.442 0.000 1.108 175 S CA -0.607 57.507 58.200 -0.143 0.000 0.971 175 S CB 0.695 63.825 63.200 -0.116 0.000 1.041 175 S HN 0.384 nan 8.310 nan 0.000 0.483 176 F N 1.724 121.637 119.950 -0.062 0.000 2.578 176 F HA 0.529 5.056 4.527 -0.001 0.000 0.311 176 F C 0.346 176.038 175.800 -0.180 0.000 1.094 176 F CA -0.983 56.957 58.000 -0.099 0.000 0.923 176 F CB 1.682 40.638 39.000 -0.073 0.000 1.230 176 F HN 0.259 nan 8.300 nan 0.000 0.450 177 R N 2.214 122.744 120.500 0.050 0.000 2.297 177 R HA 0.683 5.023 4.340 -0.001 0.000 0.308 177 R C -1.227 175.067 176.300 -0.010 0.000 1.029 177 R CA -0.647 55.448 56.100 -0.008 0.000 0.929 177 R CB 1.318 31.619 30.300 0.001 0.000 1.046 177 R HN 0.480 nan 8.270 nan 0.000 0.461 178 I N 1.544 122.083 120.570 -0.051 0.000 2.892 178 I HA 0.228 4.397 4.170 -0.001 0.000 0.306 178 I C -0.587 175.566 176.117 0.060 0.000 1.078 178 I CA -0.904 60.392 61.300 -0.006 0.000 1.032 178 I CB 2.368 40.288 38.000 -0.133 0.000 1.229 178 I HN 0.217 nan 8.210 nan 0.000 0.435 179 V N 3.845 123.836 119.914 0.128 0.000 2.530 179 V HA 0.380 4.499 4.120 -0.001 0.000 0.282 179 V C -0.204 175.943 176.094 0.089 0.000 1.048 179 V CA -0.286 62.061 62.300 0.078 0.000 0.997 179 V CB 1.004 32.846 31.823 0.030 0.000 0.987 179 V HN 0.587 nan 8.190 nan 0.000 0.477 180 K N 4.201 124.601 120.400 -0.001 0.000 2.756 180 K HA 0.445 4.765 4.320 -0.001 0.000 0.218 180 K C -1.459 175.123 176.600 -0.029 0.000 1.057 180 K CA -0.222 56.019 56.287 -0.076 0.000 1.056 180 K CB 1.283 33.805 32.500 0.037 0.000 1.235 180 K HN 0.421 nan 8.250 nan 0.000 0.547 181 V N 5.096 124.935 119.914 -0.124 0.000 2.333 181 V HA 0.442 4.561 4.120 -0.001 0.000 0.274 181 V C -0.172 175.885 176.094 -0.061 0.000 1.028 181 V CA -0.641 61.638 62.300 -0.036 0.000 0.851 181 V CB 0.150 31.932 31.823 -0.069 0.000 1.000 181 V HN 0.486 nan 8.190 nan 0.000 0.456 182 F N 4.758 124.652 119.950 -0.094 0.000 2.467 182 F HA 0.466 4.993 4.527 -0.001 0.000 0.362 182 F C 1.087 176.843 175.800 -0.074 0.000 1.090 182 F CA 0.019 57.971 58.000 -0.081 0.000 1.202 182 F CB 0.556 39.510 39.000 -0.077 0.000 1.113 182 F HN 0.335 nan 8.300 nan 0.000 0.541 183 R N 2.006 122.549 120.500 0.072 0.000 2.532 183 R HA 0.347 4.686 4.340 -0.001 0.000 0.297 183 R C -0.569 175.762 176.300 0.052 0.000 0.984 183 R CA -0.810 55.310 56.100 0.034 0.000 0.884 183 R CB 2.008 32.312 30.300 0.006 0.000 1.182 183 R HN 0.723 nan 8.270 nan 0.000 0.442 184 S N 2.269 117.988 115.700 0.032 0.000 2.600 184 S HA 0.197 4.667 4.470 -0.001 0.000 0.265 184 S C -1.732 172.896 174.600 0.047 0.000 1.325 184 S CA -1.030 57.192 58.200 0.036 0.000 1.002 184 S CB 1.034 64.237 63.200 0.005 0.000 0.921 184 S HN 0.279 nan 8.310 nan 0.000 0.554 185 P HA -0.138 nan 4.420 nan 0.000 0.214 185 P C 1.693 179.015 177.300 0.036 0.000 1.163 185 P CA 2.239 65.369 63.100 0.050 0.000 0.889 185 P CB -0.364 31.364 31.700 0.047 0.000 0.790 186 A N -0.201 122.634 122.820 0.026 0.000 1.908 186 A HA -0.277 4.043 4.320 -0.001 0.000 0.218 186 A C 2.362 179.949 177.584 0.005 0.000 1.181 186 A CA 2.074 54.120 52.037 0.015 0.000 0.627 186 A CB -1.389 17.617 19.000 0.010 0.000 0.818 186 A HN 0.272 nan 8.150 nan 0.000 0.445 187 E N -0.167 120.031 120.200 -0.003 0.000 2.051 187 E HA -0.170 4.180 4.350 -0.001 0.000 0.192 187 E C 1.955 178.541 176.600 -0.024 0.000 0.991 187 E CA 1.181 57.565 56.400 -0.025 0.000 0.799 187 E CB -0.251 29.425 29.700 -0.041 0.000 0.748 187 E HN 0.600 nan 8.360 nan 0.000 0.449 188 L N 0.596 121.830 121.223 0.017 0.000 2.042 188 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 188 L C 2.702 179.594 176.870 0.037 0.000 1.076 188 L CA 1.668 56.546 54.840 0.063 0.000 0.749 188 L CB -0.528 41.633 42.059 0.171 0.000 0.893 188 L HN 0.245 nan 8.230 nan 0.000 0.432 189 T N -0.964 113.608 114.554 0.029 0.000 2.652 189 T HA -0.223 4.126 4.350 -0.001 0.000 0.267 189 T C 1.744 176.454 174.700 0.017 0.000 1.039 189 T CA 1.412 63.524 62.100 0.021 0.000 1.153 189 T CB -0.186 68.696 68.868 0.023 0.000 0.863 189 T HN 0.353 nan 8.240 nan 0.000 0.428 190 E N 0.608 120.813 120.200 0.008 0.000 2.049 190 E HA -0.197 4.153 4.350 -0.001 0.000 0.198 190 E C 2.694 179.297 176.600 0.004 0.000 1.007 190 E CA 1.053 57.455 56.400 0.004 0.000 0.809 190 E CB -0.044 29.650 29.700 -0.010 0.000 0.749 190 E HN 0.274 nan 8.360 nan 0.000 0.450 191 R N 0.198 120.688 120.500 -0.016 0.000 2.073 191 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 191 R C 2.545 178.874 176.300 0.049 0.000 1.134 191 R CA 0.937 57.030 56.100 -0.012 0.000 0.952 191 R CB -0.717 29.513 30.300 -0.116 0.000 0.850 191 R HN 0.260 nan 8.270 nan 0.000 0.433 192 L N 0.155 121.381 121.223 0.006 0.000 2.156 192 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 192 L C 2.412 179.350 176.870 0.113 0.000 1.095 192 L CA 1.093 55.895 54.840 -0.063 0.000 0.770 192 L CB -0.565 41.286 42.059 -0.348 0.000 0.914 192 L HN 0.162 nan 8.230 nan 0.000 0.439 193 T N 0.099 114.704 114.554 0.085 0.000 2.708 193 T HA -0.203 4.146 4.350 -0.001 0.000 0.266 193 T C 2.062 176.816 174.700 0.091 0.000 1.037 193 T CA 1.410 63.568 62.100 0.096 0.000 1.146 193 T CB -0.257 68.647 68.868 0.060 0.000 0.865 193 T HN 0.445 nan 8.240 nan 0.000 0.435 194 A N 1.258 124.123 122.820 0.075 0.000 1.948 194 A HA -0.015 4.304 4.320 -0.001 0.000 0.220 194 A C 2.011 179.653 177.584 0.097 0.000 1.177 194 A CA 1.251 53.330 52.037 0.070 0.000 0.636 194 A CB -0.796 18.238 19.000 0.057 0.000 0.815 194 A HN 0.540 nan 8.150 nan 0.000 0.449 195 L N -1.239 120.075 121.223 0.152 0.000 2.627 195 L HA 0.256 4.596 4.340 -0.001 0.000 0.232 195 L C 1.521 178.493 176.870 0.170 0.000 1.150 195 L CA 0.450 55.413 54.840 0.204 0.000 0.917 195 L CB -0.276 41.961 42.059 0.297 0.000 1.104 195 L HN 0.578 nan 8.230 nan 0.000 0.445 196 G N -1.682 107.175 108.800 0.094 0.000 2.159 196 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.227 196 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.227 196 G C -0.294 174.528 174.900 -0.129 0.000 0.986 196 G CA -0.620 44.451 45.100 -0.048 0.000 0.651 196 G HN 0.260 nan 8.290 nan 0.000 0.523 197 W N 1.124 122.410 121.300 -0.023 0.000 2.381 197 W HA 0.694 5.354 4.660 -0.001 0.000 0.329 197 W C 0.512 177.022 176.519 -0.016 0.000 1.157 197 W CA -0.462 56.869 57.345 -0.024 0.000 1.240 197 W CB 1.471 30.875 29.460 -0.092 0.000 1.199 197 W HN 0.066 nan 8.180 nan 0.000 0.579 198 S N 2.217 118.055 115.700 0.231 0.000 2.422 198 S HA 0.489 4.959 4.470 -0.001 0.000 0.298 198 S C -0.764 173.938 174.600 0.171 0.000 1.118 198 S CA -0.622 57.669 58.200 0.152 0.000 1.083 198 S CB 0.091 63.349 63.200 0.097 0.000 0.971 198 S HN 0.405 nan 8.310 nan 0.000 0.478 199 C N 2.872 122.241 119.300 0.114 0.000 2.455 199 C HA 0.671 5.131 4.460 -0.001 0.000 0.320 199 C C 0.398 175.414 174.990 0.042 0.000 1.226 199 C CA -0.944 58.119 59.018 0.075 0.000 1.569 199 C CB 1.229 28.994 27.740 0.042 0.000 2.200 199 C HN 0.735 nan 8.230 nan 0.000 0.491 200 S N 1.876 117.590 115.700 0.024 0.000 2.577 200 S HA 0.477 4.947 4.470 -0.001 0.000 0.294 200 S C -0.451 174.139 174.600 -0.016 0.000 1.161 200 S CA -0.369 57.839 58.200 0.014 0.000 1.143 200 S CB 0.696 63.912 63.200 0.027 0.000 0.991 200 S HN 0.534 nan 8.310 nan 0.000 0.475 201 V N 3.828 123.731 119.914 -0.019 0.000 2.384 201 V HA 0.522 4.642 4.120 -0.001 0.000 0.287 201 V C -0.489 175.610 176.094 0.008 0.000 1.020 201 V CA -0.682 61.592 62.300 -0.042 0.000 0.850 201 V CB 1.552 33.357 31.823 -0.030 0.000 0.987 201 V HN 0.694 nan 8.190 nan 0.000 0.436 202 D N 3.002 123.420 120.400 0.029 0.000 2.780 202 D HA 0.242 4.882 4.640 -0.001 0.000 0.242 202 D C -0.612 175.743 176.300 0.091 0.000 1.135 202 D CA -0.454 53.580 54.000 0.057 0.000 0.859 202 D CB 2.948 43.780 40.800 0.053 0.000 1.530 202 D HN 0.622 nan 8.370 nan 0.000 0.493 203 E N 1.449 121.706 120.200 0.095 0.000 2.217 203 E HA 0.161 4.510 4.350 -0.001 0.000 0.279 203 E C 0.801 177.487 176.600 0.145 0.000 1.068 203 E CA -0.298 56.181 56.400 0.132 0.000 0.882 203 E CB 0.954 30.721 29.700 0.113 0.000 1.039 203 E HN 0.317 nan 8.360 nan 0.000 0.418 204 V N 2.042 122.079 119.914 0.206 0.000 3.621 204 V HA 0.291 4.411 4.120 -0.001 0.000 0.263 204 V C 0.490 176.742 176.094 0.263 0.000 1.272 204 V CA 0.081 62.498 62.300 0.195 0.000 1.080 204 V CB -0.075 31.860 31.823 0.186 0.000 0.816 204 V HN 0.658 nan 8.190 nan 0.000 0.451 205 H N -0.021 119.168 119.070 0.199 0.000 3.085 205 H HA 0.381 4.936 4.556 -0.001 0.000 0.356 205 H C -3.200 172.293 175.328 0.275 0.000 1.178 205 H CA -1.407 54.768 56.048 0.211 0.000 1.214 205 H CB 2.838 32.727 29.762 0.212 0.000 1.881 205 H HN -0.005 nan 8.280 nan 0.000 0.538 206 P HA 0.023 nan 4.420 nan 0.000 0.260 206 P C 0.740 178.200 177.300 0.266 0.000 1.172 206 P CA 2.253 65.403 63.100 0.084 0.000 0.760 206 P CB 0.249 31.920 31.700 -0.048 0.000 0.773 207 G N 1.611 110.500 108.800 0.148 0.000 2.217 207 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.246 207 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.246 207 G C -0.166 174.543 174.900 -0.319 0.000 0.990 207 G CA -0.479 44.595 45.100 -0.044 0.000 0.627 207 G HN 0.431 nan 8.290 nan 0.000 0.522 208 F N 0.885 120.964 119.950 0.215 0.000 2.556 208 F HA 0.764 5.291 4.527 -0.001 0.000 0.314 208 F C 0.297 176.190 175.800 0.155 0.000 1.106 208 F CA -1.017 57.103 58.000 0.200 0.000 0.911 208 F CB 1.935 41.086 39.000 0.252 0.000 1.190 208 F HN 0.255 nan 8.300 nan 0.000 0.448 209 L N 1.795 123.180 121.223 0.269 0.000 2.341 209 L HA 0.698 5.037 4.340 -0.001 0.000 0.267 209 L C -2.159 174.780 176.870 0.116 0.000 1.009 209 L CA -0.888 54.053 54.840 0.168 0.000 0.819 209 L CB 2.687 44.805 42.059 0.099 0.000 1.323 209 L HN 0.749 nan 8.230 nan 0.000 0.425 210 Y N 1.706 121.974 120.300 -0.053 0.000 2.391 210 Y HA 0.760 5.309 4.550 -0.001 0.000 0.341 210 Y C -0.629 175.090 175.900 -0.301 0.000 0.965 210 Y CA -0.426 57.573 58.100 -0.168 0.000 1.067 210 Y CB 2.041 40.457 38.460 -0.075 0.000 1.199 210 Y HN 0.947 nan 8.280 nan 0.000 0.450 211 A N 3.313 125.758 122.820 -0.624 0.000 2.386 211 A HA 0.756 5.076 4.320 -0.001 0.000 0.311 211 A C -1.138 176.202 177.584 -0.406 0.000 1.068 211 A CA -0.680 50.985 52.037 -0.620 0.000 0.743 211 A CB 1.269 19.468 19.000 -1.335 0.000 1.258 211 A HN 0.642 nan 8.150 nan 0.000 0.429 212 T N 1.440 115.923 114.554 -0.119 0.000 2.786 212 T HA 0.517 4.867 4.350 -0.001 0.000 0.283 212 T C -0.782 173.943 174.700 0.041 0.000 0.992 212 T CA -0.159 61.946 62.100 0.008 0.000 0.954 212 T CB 0.331 69.257 68.868 0.096 0.000 0.934 212 T HN 0.697 nan 8.240 nan 0.000 0.440 213 C N 3.666 123.041 119.300 0.124 0.000 2.441 213 C HA 0.680 5.140 4.460 -0.001 0.000 0.318 213 C C 0.211 175.505 174.990 0.506 0.000 1.222 213 C CA -1.237 57.946 59.018 0.274 0.000 1.474 213 C CB 0.919 28.752 27.740 0.155 0.000 2.125 213 C HN 0.852 nan 8.230 nan 0.000 0.479 214 R N 2.847 123.646 120.500 0.500 0.000 2.494 214 R HA 0.609 4.949 4.340 -0.001 0.000 0.305 214 R C -2.595 173.787 176.300 0.137 0.000 0.959 214 R CA -1.094 55.210 56.100 0.340 0.000 0.864 214 R CB 2.015 32.416 30.300 0.168 0.000 1.159 214 R HN 0.524 nan 8.270 nan 0.000 0.446 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 62.564 63.100 -0.893 0.000 0.800 215 P CB 0.000 31.233 31.700 -0.778 0.000 0.726